## I.B.3. (II.A.2.) |

Other names |
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1,2,3-Propanetriol; 1,2,3-Trihydroxypropane; 90 Technical glycerin; 90 Technical glycerine; Clyzerin, wasserfrei; Dagralax; Glycerin; Glycerin, anhydrous; Glycerin, synthetic; Glycerine; Glyceritol; Glycerol; Glycyl alcohol; Glyrol; Glysanin; Grocolene; Moon; Ophthalgan; Optim; Osmoglyn; Propanetriol; Star; Superol; Synthetic glycerin; Synthetic glycerine; Vitrosupos; Trihydroxypropane; propane-1,2,3-triol; |

INChI |
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InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 |

An "x" indicates that data is available. A number indicates how many calculations have been completed.

Property | Experiment | Calculated | Comparison | |
---|---|---|---|---|

Energies Entropies |
Enthalpy 298.15K | x | ||

Enthalpy 0K | ||||

Energy 0K | 189 | |||

Energy 298.15K | 165 | |||

Atomization Enthalpy 298.15K | x | 160 | x | |

Atomization Enthalpy 0K | 160 | |||

Entropy (298.15K) | 153 | |||

Entropy at any temperature | 153 | |||

Integrated Heat Capacity | 153 | |||

Heat Capacity (Cp) | 153 | |||

Nuclear Repulsion Energy | 181 | |||

HOMO-LUMO Energies | 175 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 156 | ||

Internal Coordinates | 0 | |||

Products of moments of inertia | x | 173 | x | |

Rotational Constants | x | 178 | x | |

Point Group | 178 | |||

Vibrations | Vibrational Frequencies | 176 | ||

Vibrational Intensities | 175 | |||

Zero-point energies | 176 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 153 | ||

Dipole | 155 | |||

Quadrupole | 99 | |||

Polarizability | 138 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 3 | |||

Conformations | 1 |